tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C36H47N5O5 — CID 165121805

IUPACtert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)Nc1cccc2ccccc12
InChIInChI=1S/C36H47N5O5/c1-36(2,3)46-35(44)41-22-9-13-26-18-19-28(38-32(26)41)15-10-21-40-20-8-14-27(24-40)33(42)37-23-31(34(43)45-4)39-30-17-7-12-25-11-5-6-16-29(25)30/h5-7,11-12,16-19,27,31,39H,8-10,13-15,20-24H2,1-4H3,(H,37,42)/t27-,31+/m1/s1
InChIKeyUSEUCNNBNADZDL-JOMNFKBKSA-N
MW629.80 g/mol
LogP5.34
Rot. Bonds10

About tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 165121805) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID165121805
Molecular FormulaC36H47N5O5
Molecular Weight629.80 g/mol
Exact Mass629.36
IUPAC Nametert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)Nc1cccc2ccccc12
InChIInChI=1S/C36H47N5O5/c1-36(2,3)46-35(44)41-22-9-13-26-18-19-28(38-32(26)41)15-10-21-40-20-8-14-27(24-40)33(42)37-23-31(34(43)45-4)39-30-17-7-12-25-11-5-6-16-29(25)30/h5-7,11-12,16-19,27,31,39H,8-10,13-15,20-24H2,1-4H3,(H,37,42)/t27-,31+/m1/s1
InChIKeyUSEUCNNBNADZDL-JOMNFKBKSA-N
XLogP5.34
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Related Compounds

(3R)-1-[3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propyl]piperidine-3-carboxylic acid
CID 165121279
2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134514767
tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 162436115
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203183
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121365
tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 162436124
2-naphthalen-1-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121397
5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 169021469
tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 166939447
tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139463459
lithium 5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 168874390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 165121805) is tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)[C@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)Nc1cccc2ccccc12.
What is the InChIKey of tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is USEUCNNBNADZDL-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-36(2,3)46-35(44)41-22-9-13-26-18-19-28(38-32(26)41)15-10-21-40-20-8-14-27(24-40)33(42)37-23-31(34(43)45-4)39-30-17-7-12-25-11-5-6-16-29(25)30/h5-7,11-12,16-19,27,31,39H,8-10,13-15,20-24H2,1-4H3,(H,37,42)/t27-,31+/m1/s1.
What are the key properties of tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 629.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 165121805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).